TY - JOUR
T1 - Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2
AU - Moses, Poul Georg
AU - Mortensen, Jens Jørgen
AU - Lundqvist, Bengt
AU - Nørskov, Jens Kehlet
N1 - Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
PY - 2009
Y1 - 2009
N2 - Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis. The present density functional theory (DFT) study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van der Waals interactions are essential for binding energies on MoS2 surfaces and that DFT with a recently developed exchange-correlation functional (vdW-DF) accurately calculates the van der Waals energy. Values are calculated for the adsorption energies of butadiene, thiophene, benzothiophene, pyridine, quinoline, benzene, and naphthalene on the basal plane of MoS2, showing good agreement with available experimental data, and the equilibrium geometry is found as flat at a separation of about 3.5 A for all studied molecules. This adsorption is found to be due to mainly van der Waals interactions. Furthermore, the manifold of adsorption-energy values allows trend analyses to be made, and they are found to have a linear correlation with the number of main atoms.
AB - Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis. The present density functional theory (DFT) study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van der Waals interactions are essential for binding energies on MoS2 surfaces and that DFT with a recently developed exchange-correlation functional (vdW-DF) accurately calculates the van der Waals energy. Values are calculated for the adsorption energies of butadiene, thiophene, benzothiophene, pyridine, quinoline, benzene, and naphthalene on the basal plane of MoS2, showing good agreement with available experimental data, and the equilibrium geometry is found as flat at a separation of about 3.5 A for all studied molecules. This adsorption is found to be due to mainly van der Waals interactions. Furthermore, the manifold of adsorption-energy values allows trend analyses to be made, and they are found to have a linear correlation with the number of main atoms.
U2 - 10.1063/1.3086040
DO - 10.1063/1.3086040
M3 - Journal article
SN - 0021-9606
VL - 130
SP - 104709
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 10
ER -